HuagongsheHuagongshe Chemistry Print Report · For research reference only
5-Oxo-1-(4-sulfophenyl)-2,5-dihydro-1H-pyrazole-3-carboxylic acid
pyt · 1-(4-SULFOPHENYL)-3-CARBOXY-5-PYRAZOLONE · MPS1 · SPCP · 1-(4-Sulfophenyl)-5-pyrazolone-3-carboxylic acid · ESK · Epha1 · MPS1L1
Identifiers & Physical Properties
| CAS No. | 118-47-8 |
|---|---|
| Molecular formula | C10H8N2O6S |
| Average molar mass | 284.25 g/mol |
| Monoisotopic mass | 284.01030715 g/mol |
| SMILES | O=C(O)c1cc(=O)n(-c2ccc(S(=O)(=O)O)cc2)[nH]1 |
| InChIKey | UCJKAZZVJXOLRP-UHFFFAOYSA-N |
| PubChem CID | 89113 |
| DTXSID | DTXSID5066742 |
Chemical & Physical Properties
| XLogP | 0 |
|---|---|
| Topological polar surface area | 132 |
| Hydrogen bond donors | 3 |
| Hydrogen bond acceptors | 7 |
| Rotatable bonds | 3 |
| Heavy atoms | 19 |
| Formal charge | 0 |
| Complexity | 527 |
| Boiling point | 536.5℃[at 101 325 Pa] |
| Density | 1.75±0.1 g/cm3(Predicted) |
| Storage conditions | -20°C |
| pKa (acidity coefficient) | -2.65±0.20(Predicted) |
| Physical state | buffered aqueous glycerol solution |
| Solubility | 272.6mg/L |
| Specific Activity | 16-22nmol/min·mg |
| InChIKey | TYCNXOAPQGVAQU-UHFFFAOYSA-N |
| LogP (partition coefficient) | -1.83 |
| CAS DataBase Reference | 118-47-8(CAS DataBase Reference) |
| EWG's Food Scores | 1 |
| FDA UNII | 2A9HS5E9L7 |
| EPA Substance Registry System | 1H-Pyrazole-3-carboxylic acid, 4,5-dihydro-5-oxo-1-(4-sulfophenyl)- (118-47-8) |
| UNSPSC Code | 12352200 |
| NACRES | NA.32 |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H319 |
| GHS precautionary statements | P305+P351+P338 |
| TSCA inventory status | TSCA listed |
| REACH registrations | Active |
Safety & Regulations
| TSCA inventory status | TSCA listed |
|---|---|
| Signal word | Warning |
| GHS pictogram | GHS07 |
| GHS hazard statements | H319 |
| REACH registrations | Active |
| GHS precautionary statements | P305+P351+P338 |
Applications & Uses
Uses
1-(4'-Sulfophenyl)-3-carboxy-5-pyrazolone is mainly used as an intermediate component in dyestuffs, pigments and pharmaceuticals for laboratory research and development and chemical production processes.